About N-[4-[4-[1-(chloromethyl)-5-methoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]triazol-1-yl]phenyl]-4-hydroxybenzamide
N-[4-[4-[1-(chloromethyl)-5-methoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]triazol-1-yl]phenyl]-4-hydroxybenzamide (PubChem CID 134433406) has the molecular formula C31H26ClN5O4
and a molecular weight of 568.03 g/mol. Its IUPAC name is N-[4-[4-[1-(chloromethyl)-5-methoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]triazol-1-yl]phenyl]-4-hydroxybenzamide.
Molecular Properties
| Compound Name | N-[4-[4-[1-(chloromethyl)-5-methoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]triazol-1-yl]phenyl]-4-hydroxybenzamide |
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| PubChem CID | 134433406 |
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| Molecular Formula | C31H26ClN5O4 |
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| Molecular Weight | 568.03 g/mol |
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| Exact Mass | 567.17 |
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| IUPAC Name | N-[4-[4-[1-(chloromethyl)-5-methoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]triazol-1-yl]phenyl]-4-hydroxybenzamide |
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| SMILES | COc1cc2c(c3c(C)cccc13)C(CCl)CN2C(=O)c1cn(-c2ccc(NC(=O)c3ccc(O)cc3)cc2)nn1 |
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| InChI | InChI=1S/C31H26ClN5O4/c1-18-4-3-5-24-27(41-2)14-26-29(28(18)24)20(15-32)16-36(26)31(40)25-17-37(35-34-25)22-10-8-21(9-11-22)33-30(39)19-6-12-23(38)13-7-19/h3-14,17,20,38H,15-16H2,1-2H3,(H,33,39) |
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| InChIKey | LTWWVQDRYJBBFO-UHFFFAOYSA-N |
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| XLogP | 5.68 |
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| TPSA | 109.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.03 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[1-(chloromethyl)-5-methoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]triazol-1-yl]phenyl]-4-hydroxybenzamide?
The IUPAC name of N-[4-[4-[1-(chloromethyl)-5-methoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]triazol-1-yl]phenyl]-4-hydroxybenzamide (CID 134433406) is N-[4-[4-[1-(chloromethyl)-5-methoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]triazol-1-yl]phenyl]-4-hydroxybenzamide.
What is the SMILES notation for N-[4-[4-[1-(chloromethyl)-5-methoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]triazol-1-yl]phenyl]-4-hydroxybenzamide?
The canonical SMILES for N-[4-[4-[1-(chloromethyl)-5-methoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]triazol-1-yl]phenyl]-4-hydroxybenzamide is COc1cc2c(c3c(C)cccc13)C(CCl)CN2C(=O)c1cn(-c2ccc(NC(=O)c3ccc(O)cc3)cc2)nn1.
What is the InChIKey of N-[4-[4-[1-(chloromethyl)-5-methoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]triazol-1-yl]phenyl]-4-hydroxybenzamide?
The InChIKey is LTWWVQDRYJBBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN5O4/c1-18-4-3-5-24-27(41-2)14-26-29(28(18)24)20(15-32)16-36(26)31(40)25-17-37(35-34-25)22-10-8-21(9-11-22)33-30(39)19-6-12-23(38)13-7-19/h3-14,17,20,38H,15-16H2,1-2H3,(H,33,39).
What are the key properties of N-[4-[4-[1-(chloromethyl)-5-methoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]triazol-1-yl]phenyl]-4-hydroxybenzamide?
N-[4-[4-[1-(chloromethyl)-5-methoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]triazol-1-yl]phenyl]-4-hydroxybenzamide has a molecular weight of 568.03 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(chloromethyl)-5-methoxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]triazol-1-yl]phenyl]-4-hydroxybenzamide is sourced from PubChem (CID 134433406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).